From chemistry-request: at :server.ccl.net Thu Jan 27 12:30:33 2000 Received: from chinon.cnrs-orleans.fr (chinon.cnrs-orleans.fr [163.9.6.107]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA31728 for ; Thu, 27 Jan 2000 12:30:30 -0500 Received: (from hinsen;at;localhost) by chinon.cnrs-orleans.fr (8.9.3/8.9.3) id RAA09941; Thu, 27 Jan 2000 17:24:15 +0100 Date: Thu, 27 Jan 2000 17:24:15 +0100 Message-Id: <200001271624.RAA09941#* at *#chinon.cnrs-orleans.fr> X-Authentication-Warning: chinon.cnrs-orleans.fr: hinsen set sender to hinsen #at# cnrs-orleans.fr using -f From: hinsen ":at:" dirac.cnrs-orleans.fr To: rajarshi:~at~:presidency.com CC: chemistry;at;ccl.net In-reply-to: (message from Rajarshi Guha on Thu, 27 Jan 2000 10:49:25 +0530 (IST)) Subject: Re: CCL:C source for dihedral angles References: > can anybody refer me to some C source code for calculating dihedral > angles. Pick up the Molecular Modeling Toolkit source code at http://starship.python.net/crew/hinsen/MMTK/ or http://dirac.cnrs-orleans.fr/MMTK/ and look at the file Src/bonded.c. The routine cosine_dihedral_evaluator() (at the end of the file) calculated dihedral angles and Amber-style dihedral potential terms from atomic positions. It OpenSource code, so you can freely use it in your own projects. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen(+ at +)cnrs-orleans.fr Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.55.69 Rue Charles Sadron | Fax: +33-2.38.63.15.17 45071 Orleans Cedex 2 | Deutsch/Esperanto/English/ France | Nederlands/Francais -------------------------------------------------------------------------------